1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine

C16H16BrF3N2S — CID 3411772

IUPAC1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccccc1C(c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C16H16BrF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2
InChIKeyNKRJSAURMURCJK-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.52
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine

1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 3411772) has the molecular formula C16H16BrF3N2S and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID3411772
Molecular FormulaC16H16BrF3N2S
Molecular Weight405.28 g/mol
Exact Mass404.02
IUPAC Name1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccccc1C(c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C16H16BrF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2
InChIKeyNKRJSAURMURCJK-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 3411772) is 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1ccccc1C(c1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is NKRJSAURMURCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 405.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 3411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).